ID: ALA4642642

Max Phase: Preclinical

Molecular Formula: C21H17BF3N5O3

Molecular Weight: 455.21

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)COB4O)ncc2C(F)(F)F)c1

Standard InChI:  InChI=1S/C21H17BF3N5O3/c1-2-18(31)27-13-4-3-5-14(9-13)28-19-16(21(23,24)25)10-26-20(30-19)29-15-6-7-17-12(8-15)11-33-22(17)32/h2-10,32H,1,11H2,(H,27,31)(H2,26,28,29,30)

Standard InChI Key:  CATGYHXLDRQPGZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 455.21

Molecular Weight (Monoisotopic): 455.1377

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ren J, Shi W, Zhao D, Wang Q, Chang X, He X, Wang X, Gao Y, Lu P, Zhang X, Xu H, Zhang Y..  (2020)  Design and synthesis of boron-containing diphenylpyrimidines as potent BTK and JAK3 dual inhibitors.,  28  (2): [PMID:31843459] [10.1016/j.bmc.2019.115236]

Source

Source(1):

• Scientific Literature